decyl 2-[4-[(1S,2R)-3,5-dihydroxy-2-(hydroxymethyl)cyclopentyl]butoxy]acetate

C22H42O6 — CID 57101682

IUPACdecyl 2-[4-[(1S,2R)-3,5-dihydroxy-2-(hydroxymethyl)cyclopentyl]butoxy]acetate
SMILESCCCCCCCCCCOC(=O)COCCCC[C@@H]1C(O)CC(O)[C@H]1CO
InChIInChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-10-14-28-22(26)17-27-13-11-9-12-18-19(16-23)21(25)15-20(18)24/h18-21,23-25H,2-17H2,1H3/t18-,19-,20?,21?/m0/s1
InChIKeyPPUPJAKJKCGTBG-IKJYFWGWSA-N
MW402.57 g/mol
LogP3.21
Rot. Bonds17

About decyl 2-[4-[(1S,2R)-3,5-dihydroxy-2-(hydroxymethyl)cyclopentyl]butoxy]acetate

decyl 2-[4-[(1S,2R)-3,5-dihydroxy-2-(hydroxymethyl)cyclopentyl]butoxy]acetate (PubChem CID 57101682) has the molecular formula C22H42O6 and a molecular weight of 402.57 g/mol. Its IUPAC name is decyl 2-[4-[(1S,2R)-3,5-dihydroxy-2-(hydroxymethyl)cyclopentyl]butoxy]acetate.

Molecular Properties

Compound Namedecyl 2-[4-[(1S,2R)-3,5-dihydroxy-2-(hydroxymethyl)cyclopentyl]butoxy]acetate
PubChem CID57101682
Molecular FormulaC22H42O6
Molecular Weight402.57 g/mol
Exact Mass402.30
IUPAC Namedecyl 2-[4-[(1S,2R)-3,5-dihydroxy-2-(hydroxymethyl)cyclopentyl]butoxy]acetate
SMILESCCCCCCCCCCOC(=O)COCCCC[C@@H]1C(O)CC(O)[C@H]1CO
InChIInChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-10-14-28-22(26)17-27-13-11-9-12-18-19(16-23)21(25)15-20(18)24/h18-21,23-25H,2-17H2,1H3/t18-,19-,20?,21?/m0/s1
InChIKeyPPUPJAKJKCGTBG-IKJYFWGWSA-N
XLogP3.21
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 21427229
hexyl 2-(2-nonoxy-2-oxoethoxy)acetate
CID 91709730
tetradecyl 2-(2-oxo-2-tetradecoxyethoxy)acetate
CID 102048766
heptyl 2-(2-aminoethoxy)acetate
CID 79463419
tetradecyl 2-[2-(hydroxymethoxy)-2-oxoethoxy]acetate
CID 163950026
heptyl 2-(2-methoxyethoxy)acetate
CID 18318708
ethyl 7-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]heptanoate
CID 14772965
butyl 2-[2-[2-(2-butoxy-2-oxoethoxy)ethoxy]ethoxy]acetate
CID 18318669
5-cyclopropylpentyl tetradecanoate
CID 21445891
9-cyclopropylnonyl hexanoate
CID 21445837
2-[4-[(1R,2S)-2-octylcyclopentyl]butoxy]acetic acid
CID 22791217
2-tridecoxyacetamide
CID 54483018

Frequently Asked Questions

What is the IUPAC name of decyl 2-[4-[(1S,2R)-3,5-dihydroxy-2-(hydroxymethyl)cyclopentyl]butoxy]acetate?
The IUPAC name of decyl 2-[4-[(1S,2R)-3,5-dihydroxy-2-(hydroxymethyl)cyclopentyl]butoxy]acetate (CID 57101682) is decyl 2-[4-[(1S,2R)-3,5-dihydroxy-2-(hydroxymethyl)cyclopentyl]butoxy]acetate.
What is the SMILES notation for decyl 2-[4-[(1S,2R)-3,5-dihydroxy-2-(hydroxymethyl)cyclopentyl]butoxy]acetate?
The canonical SMILES for decyl 2-[4-[(1S,2R)-3,5-dihydroxy-2-(hydroxymethyl)cyclopentyl]butoxy]acetate is CCCCCCCCCCOC(=O)COCCCC[C@@H]1C(O)CC(O)[C@H]1CO.
What is the InChIKey of decyl 2-[4-[(1S,2R)-3,5-dihydroxy-2-(hydroxymethyl)cyclopentyl]butoxy]acetate?
The InChIKey is PPUPJAKJKCGTBG-IKJYFWGWSA-N. The full InChI is InChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-10-14-28-22(26)17-27-13-11-9-12-18-19(16-23)21(25)15-20(18)24/h18-21,23-25H,2-17H2,1H3/t18-,19-,20?,21?/m0/s1.
What are the key properties of decyl 2-[4-[(1S,2R)-3,5-dihydroxy-2-(hydroxymethyl)cyclopentyl]butoxy]acetate?
decyl 2-[4-[(1S,2R)-3,5-dihydroxy-2-(hydroxymethyl)cyclopentyl]butoxy]acetate has a molecular weight of 402.57 g/mol, XLogP of 3.21, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-[4-[(1S,2R)-3,5-dihydroxy-2-(hydroxymethyl)cyclopentyl]butoxy]acetate is sourced from PubChem (CID 57101682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).